8JBY
| Vascular endothelial protein tyrosine phosphatase in complex with Cpd-2 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | Authors: | Orita, T, Furuzono, T, Doi, S, Adachi, T. | Deposit date: | 2023-05-10 | Release date: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques. Biochemistry, 62, 2023
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8JBN
| Vascular endothelial protein tyrosine phosphatase in complex with Cpd-1 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | Authors: | Orita, T, Furuzono, T, Doi, S, Adachi, T. | Deposit date: | 2023-05-09 | Release date: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques. Biochemistry, 62, 2023
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7VBV
| Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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7VBX
| Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | Descriptor: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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7VBU
| Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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7EBG
| Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 | Descriptor: | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EAT
| Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 | Descriptor: | 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-08 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EBB
| Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EA0
| Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1 | Descriptor: | 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-05 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EBH
| Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13 | Descriptor: | 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EAS
| Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-08 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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8WSM
| NLRP3 NACHT domain in complex with compound 32 | Descriptor: | 2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Akai, S, Orita, T, Adachi, T. | Deposit date: | 2023-10-17 | Release date: | 2023-11-22 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Novel NLRP3 Inflammasome Inhibitors Composed of an Oxazole Scaffold Bearing an Acylsulfamide. Acs Med.Chem.Lett., 14, 2023
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2DXS
| Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor | Descriptor: | Genome polyprotein, N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE | Authors: | Adachi, T, Tsuruha, J, Doi, S, Murase, K, Ikegashira, K, Watanabe, S, Uehara, K, Orita, T, Nomura, A, Kamada, M. | Deposit date: | 2006-08-30 | Release date: | 2006-12-26 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Conformationally Constrained Tetracyclic Compounds as Potent Hepatitis C Virus NS5B RNA Polymerase Inhibitors J.Med.Chem., 49, 2006
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7C3N
| Crystal structure of JAK3 in complex with Delgocitinib | Descriptor: | 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3 | Authors: | Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T. | Deposit date: | 2020-05-13 | Release date: | 2020-06-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders. J.Med.Chem., 63, 2020
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3VQS
| Crystal structure of HCV NS5B RNA polymerase with a novel piperazine inhibitor | Descriptor: | (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide, CHLORIDE ION, RNA-directed RNA polymerase | Authors: | Adachi, T, Doi, S, Ando, I, Sugimoto, K, Orita, T, Nomura, A, Kamada, M. | Deposit date: | 2012-03-30 | Release date: | 2012-08-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Preclinical Characterization of JTK-853, a Novel Nonnucleoside Inhibitor of the Hepatitis C Virus RNA-Dependent RNA Polymerase. Antimicrob.Agents Chemother., 56, 2012
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